1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene

C15H16O3S2 — CID 97320202

IUPAC1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene
SMILESCS(=O)(=O)c1ccc([S@@](=O)CCc2ccccc2)cc1
InChIInChI=1S/C15H16O3S2/c1-20(17,18)15-9-7-14(8-10-15)19(16)12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3/t19-/m0/s1
InChIKeyAOIGZANDGHINTM-IBGZPJMESA-N
MW308.42 g/mol
LogP2.44
Rot. Bonds5

About 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene

1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene (PubChem CID 97320202) has the molecular formula C15H16O3S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene
PubChem CID97320202
Molecular FormulaC15H16O3S2
Molecular Weight308.42 g/mol
Exact Mass308.05
IUPAC Name1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene
SMILESCS(=O)(=O)c1ccc([S@@](=O)CCc2ccccc2)cc1
InChIInChI=1S/C15H16O3S2/c1-20(17,18)15-9-7-14(8-10-15)19(16)12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3/t19-/m0/s1
InChIKeyAOIGZANDGHINTM-IBGZPJMESA-N
XLogP2.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methylsulfonyl-2-[(R)-2-phenylethylsulfinyl]benzene
CID 97222863
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237875
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine
CID 81333896
2-methyl-4-(2-phenylethylsulfinyl)aniline
CID 81182411
4-(3-phenylpropylsulfinyl)aniline
CID 61369035
1-(4-methylsulfonylphenyl)-3-phenylpropan-1-ol
CID 114979015
2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
CID 64697357
3-(2-phenylethylsulfinyl)aniline
CID 81180374
2-methyl-6-(2-phenylethylsulfinyl)naphthalene-1,3-diol
CID 174302281

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene?
The IUPAC name of 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene (CID 97320202) is 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene.
What is the SMILES notation for 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene?
The canonical SMILES for 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene is CS(=O)(=O)c1ccc([S@@](=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene?
The InChIKey is AOIGZANDGHINTM-IBGZPJMESA-N. The full InChI is InChI=1S/C15H16O3S2/c1-20(17,18)15-9-7-14(8-10-15)19(16)12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3/t19-/m0/s1.
What are the key properties of 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene?
1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene has a molecular weight of 308.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene is sourced from PubChem (CID 97320202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).